5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

C13H17BrN6O — CID 128969802

IUPAC5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCOCc1nc(C2CCCCN2c2ncncc2Br)n[nH]1
InChIInChI=1S/C13H17BrN6O/c1-21-7-11-17-12(19-18-11)10-4-2-3-5-20(10)13-9(14)6-15-8-16-13/h6,8,10H,2-5,7H2,1H3,(H,17,18,19)
InChIKeyWERGWUZEEBWBEZ-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.24
Rot. Bonds4

About 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 128969802) has the molecular formula C13H17BrN6O and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
PubChem CID128969802
Molecular FormulaC13H17BrN6O
Molecular Weight353.22 g/mol
Exact Mass352.06
IUPAC Name5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCOCc1nc(C2CCCCN2c2ncncc2Br)n[nH]1
InChIInChI=1S/C13H17BrN6O/c1-21-7-11-17-12(19-18-11)10-4-2-3-5-20(10)13-9(14)6-15-8-16-13/h6,8,10H,2-5,7H2,1H3,(H,17,18,19)
InChIKeyWERGWUZEEBWBEZ-UHFFFAOYSA-N
XLogP2.24
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (CID 128969802) is 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is COCc1nc(C2CCCCN2c2ncncc2Br)n[nH]1.
What is the InChIKey of 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is WERGWUZEEBWBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O/c1-21-7-11-17-12(19-18-11)10-4-2-3-5-20(10)13-9(14)6-15-8-16-13/h6,8,10H,2-5,7H2,1H3,(H,17,18,19).
What are the key properties of 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 353.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 128969802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).